[2-[cyano(hydroxy)methyl]phenyl] pentanoate

C13H15NO3 — CID 141246847

IUPAC[2-[cyano(hydroxy)methyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccccc1C(O)C#N
InChIInChI=1S/C13H15NO3/c1-2-3-8-13(16)17-12-7-5-4-6-10(12)11(15)9-14/h4-7,11,15H,2-3,8H2,1H3
InChIKeyVMEMIJXWWMQBLL-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.34
Rot. Bonds5

About [2-[cyano(hydroxy)methyl]phenyl] pentanoate

[2-[cyano(hydroxy)methyl]phenyl] pentanoate (PubChem CID 141246847) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [2-[cyano(hydroxy)methyl]phenyl] pentanoate.

Molecular Properties

Compound Name[2-[cyano(hydroxy)methyl]phenyl] pentanoate
PubChem CID141246847
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[2-[cyano(hydroxy)methyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccccc1C(O)C#N
InChIInChI=1S/C13H15NO3/c1-2-3-8-13(16)17-12-7-5-4-6-10(12)11(15)9-14/h4-7,11,15H,2-3,8H2,1H3
InChIKeyVMEMIJXWWMQBLL-UHFFFAOYSA-N
XLogP2.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[cyano(hydroxy)methyl]phenyl] butanoate
CID 87211702
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-diphenylphosphanylphenyl) pentanoate
CID 71406690
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340

Frequently Asked Questions

What is the IUPAC name of [2-[cyano(hydroxy)methyl]phenyl] pentanoate?
The IUPAC name of [2-[cyano(hydroxy)methyl]phenyl] pentanoate (CID 141246847) is [2-[cyano(hydroxy)methyl]phenyl] pentanoate.
What is the SMILES notation for [2-[cyano(hydroxy)methyl]phenyl] pentanoate?
The canonical SMILES for [2-[cyano(hydroxy)methyl]phenyl] pentanoate is CCCCC(=O)Oc1ccccc1C(O)C#N.
What is the InChIKey of [2-[cyano(hydroxy)methyl]phenyl] pentanoate?
The InChIKey is VMEMIJXWWMQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-8-13(16)17-12-7-5-4-6-10(12)11(15)9-14/h4-7,11,15H,2-3,8H2,1H3.
What are the key properties of [2-[cyano(hydroxy)methyl]phenyl] pentanoate?
[2-[cyano(hydroxy)methyl]phenyl] pentanoate has a molecular weight of 233.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(hydroxy)methyl]phenyl] pentanoate is sourced from PubChem (CID 141246847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).